69X
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O08 | C07 | sing | 1.36Å | 1.36Å | |
C07 | C09 | doub | 1.39Å | 1.45Å | Aromatic |
C07 | C06 | sing | 1.39Å | 1.42Å | Aromatic |
C09 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
C06 | C05 | doub | 1.38Å | 1.41Å | Aromatic |
C10 | C04 | doub | 1.38Å | 1.43Å | Aromatic |
C05 | C04 | sing | 1.38Å | 1.43Å | Aromatic |
C04 | C03 | sing | 1.51Å | 1.47Å | |
N01 | C02 | sing | 1.47Å | 1.49Å | |
C03 | C02 | sing | 1.53Å | 1.56Å | |
C02 | C11 | sing | 1.51Å | 1.53Å | |
C11 | O12 | doub | 1.21Å | 1.17Å | |
C11 | O13 | sing | 1.34Å | 1.32Å | |
O13 | P14 | sing | 1.61Å | 1.72Å | |
O25 | C24 | sing | 1.43Å | 1.41Å | |
C24 | C19 | sing | 1.54Å | 1.61Å | |
C24 | C22 | sing | 1.55Å | 1.52Å | |
O23 | C22 | sing | 1.43Å | 1.46Å | |
P14 | O16 | doub | 1.48Å | 1.48Å | |
P14 | O15 | sing | 1.61Å | 1.47Å | |
P14 | O17 | sing | 1.61Å | 1.76Å | |
C18 | C19 | sing | 1.53Å | 1.52Å | |
C18 | O17 | sing | 1.43Å | 1.37Å | |
C19 | O20 | sing | 1.44Å | 1.46Å | |
C22 | C21 | sing | 1.55Å | 1.54Å | |
C21 | O20 | sing | 1.44Å | 1.39Å | |
C21 | N26 | sing | 1.47Å | 1.41Å | |
N26 | C27 | sing | 1.36Å | 1.44Å | Aromatic |
N26 | C35 | sing | 1.37Å | 1.41Å | Aromatic |
C27 | N28 | doub | 1.30Å | 1.36Å | Aromatic |
N34 | C35 | doub | 1.33Å | 1.43Å | Aromatic |
N34 | C33 | sing | 1.32Å | 1.36Å | Aromatic |
C35 | C29 | sing | 1.40Å | 1.41Å | Aromatic |
N28 | C29 | sing | 1.35Å | 1.42Å | Aromatic |
C33 | N32 | doub | 1.32Å | 1.37Å | Aromatic |
C29 | C30 | doub | 1.41Å | 1.43Å | Aromatic |
N32 | C30 | sing | 1.33Å | 1.41Å | Aromatic |
C30 | N31 | sing | 1.38Å | 1.37Å | |
C02 | H1 | sing | 1.09Å | 1.10Å | |
C03 | H2 | sing | 1.09Å | 1.10Å | |
C03 | H3 | sing | 1.09Å | 1.10Å | |
C05 | H4 | sing | 1.08Å | 1.08Å | |
C06 | H5 | sing | 1.08Å | 1.08Å | |
C09 | H6 | sing | 1.08Å | 1.08Å | |
C10 | H7 | sing | 1.08Å | 1.08Å | |
C18 | H8 | sing | 1.09Å | 1.10Å | |
C18 | H9 | sing | 1.09Å | 1.10Å | |
C19 | H10 | sing | 1.09Å | 1.10Å | |
C21 | H11 | sing | 1.09Å | 1.10Å | |
C22 | H12 | sing | 1.09Å | 1.10Å | |
C24 | H13 | sing | 1.09Å | 1.10Å | |
C27 | H14 | sing | 1.08Å | 1.08Å | |
C33 | H15 | sing | 1.08Å | 1.08Å | |
N01 | H16 | sing | 1.01Å | 1.00Å | |
N01 | H17 | sing | 1.01Å | 1.00Å | |
N31 | H19 | sing | 0.97Å | 1.00Å | |
N31 | H20 | sing | 0.97Å | 1.00Å | |
O08 | H21 | sing | 0.97Å | 0.95Å | |
O15 | H22 | sing | 0.97Å | 0.95Å | |
O23 | H23 | sing | 0.97Å | 0.95Å | |
O25 | H24 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O08 | C07 | C09 | 120.2° | 120.1° |
O08 | C07 | C06 | 121.5° | 120.0° |
C07 | O08 | H21 | 109.5° | 114.0° |
C09 | C07 | C06 | 118.2° | 119.9° |
C07 | C09 | C10 | 118.9° | 119.9° |
C07 | C09 | H6 | 120.6° | 120.0° |
C07 | C06 | C05 | 121.0° | 119.9° |
C07 | C06 | H5 | 119.5° | 120.0° |
C09 | C10 | C04 | 124.3° | 120.1° |
C10 | C09 | H6 | 120.6° | 120.1° |
C09 | C10 | H7 | 117.9° | 119.9° |
C06 | C05 | C04 | 121.9° | 120.1° |
C06 | C05 | H4 | 119.0° | 120.0° |
C05 | C06 | H5 | 119.5° | 120.0° |
C10 | C04 | C05 | 115.8° | 120.1° |
C10 | C04 | C03 | 122.0° | 119.9° |
C04 | C10 | H7 | 117.9° | 120.0° |
C05 | C04 | C03 | 122.2° | 120.0° |
C04 | C05 | H4 | 119.1° | 119.9° |
C04 | C03 | C02 | 113.8° | 109.5° |
C04 | C03 | H2 | 108.4° | 109.4° |
C04 | C03 | H3 | 108.4° | 109.5° |
N01 | C02 | C03 | 113.1° | 109.5° |
N01 | C02 | C11 | 110.8° | 109.5° |
N01 | C02 | H1 | 109.1° | 109.4° |
C02 | N01 | H16 | 109.5° | 111.0° |
C02 | N01 | H17 | 109.5° | 111.0° |
C03 | C02 | C11 | 106.9° | 109.5° |
C03 | C02 | H1 | 108.2° | 109.4° |
C02 | C03 | H2 | 108.4° | 109.5° |
C02 | C03 | H3 | 108.4° | 109.5° |
C02 | C11 | O12 | 127.0° | 120.0° |
C02 | C11 | O13 | 112.6° | 120.0° |
C11 | C02 | H1 | 108.7° | 109.5° |
O12 | C11 | O13 | 120.4° | 120.0° |
C11 | O13 | P14 | 123.1° | 117.0° |
O13 | P14 | O16 | 107.2° | 109.5° |
O13 | P14 | O15 | 109.5° | 109.5° |
O13 | P14 | O17 | 97.4° | 109.5° |
O25 | C24 | C19 | 106.9° | 110.5° |
O25 | C24 | C22 | 114.7° | 110.5° |
O25 | C24 | H13 | 112.7° | 110.6° |
C24 | O25 | H24 | 109.5° | 114.0° |
C19 | C24 | C22 | 101.0° | 104.2° |
C24 | C19 | C18 | 112.6° | 109.9° |
C24 | C19 | O20 | 104.2° | 107.3° |
C24 | C19 | H10 | 109.6° | 110.0° |
C19 | C24 | H13 | 109.8° | 110.5° |
C24 | C22 | O23 | 113.7° | 110.9° |
C24 | C22 | C21 | 101.6° | 102.1° |
C24 | C22 | H12 | 109.7° | 110.9° |
C22 | C24 | H13 | 111.0° | 110.5° |
O23 | C22 | C21 | 111.8° | 110.9° |
O23 | C22 | H12 | 110.4° | 110.9° |
C22 | O23 | H23 | 109.5° | 114.0° |
O16 | P14 | O15 | 129.1° | 109.5° |
O16 | P14 | O17 | 105.4° | 109.5° |
O15 | P14 | O17 | 103.5° | 109.5° |
P14 | O15 | H22 | 109.5° | 114.0° |
P14 | O17 | C18 | 113.0° | 123.0° |
C19 | C18 | O17 | 109.3° | 109.5° |
C18 | C19 | O20 | 107.7° | 109.9° |
C19 | C18 | H8 | 109.5° | 109.5° |
C19 | C18 | H9 | 109.6° | 109.5° |
C18 | C19 | H10 | 110.8° | 109.9° |
O17 | C18 | H8 | 109.5° | 109.5° |
O17 | C18 | H9 | 109.5° | 109.5° |
C19 | O20 | C21 | 111.4° | 107.0° |
O20 | C19 | H10 | 111.8° | 109.8° |
C22 | C21 | O20 | 105.5° | 103.5° |
C22 | C21 | N26 | 110.1° | 110.6° |
C22 | C21 | H11 | 108.2° | 110.8° |
C21 | C22 | H12 | 109.4° | 110.9° |
O20 | C21 | N26 | 112.5° | 110.6° |
O20 | C21 | H11 | 110.3° | 110.6° |
C21 | N26 | C27 | 128.2° | 126.2° |
C21 | N26 | C35 | 127.0° | 126.3° |
N26 | C21 | H11 | 110.0° | 110.6° |
C27 | N26 | C35 | 104.8° | 107.5° |
N26 | C27 | N28 | 110.8° | 110.0° |
N26 | C27 | H14 | 124.6° | 125.0° |
N26 | C35 | N34 | 126.4° | 134.9° |
N26 | C35 | C29 | 108.9° | 106.0° |
C27 | N28 | C29 | 107.1° | 109.4° |
N28 | C27 | H14 | 124.6° | 125.0° |
C35 | N34 | C33 | 113.1° | 120.7° |
N34 | C35 | C29 | 124.7° | 119.0° |
N34 | C33 | N32 | 126.4° | 122.5° |
N34 | C33 | H15 | 116.8° | 118.8° |
C35 | C29 | N28 | 108.4° | 107.1° |
C35 | C29 | C30 | 117.9° | 118.2° |
N28 | C29 | C30 | 133.7° | 134.7° |
C33 | N32 | C30 | 120.4° | 121.2° |
N32 | C33 | H15 | 116.8° | 118.7° |
C29 | C30 | N32 | 117.5° | 118.4° |
C29 | C30 | N31 | 124.3° | 120.8° |
N32 | C30 | N31 | 118.2° | 120.8° |
C30 | N31 | H19 | 109.5° | 120.0° |
C30 | N31 | H20 | 109.5° | 120.0° |
H2 | C03 | H3 | 109.5° | 109.5° |
H8 | C18 | H9 | 109.5° | 109.4° |
H16 | N01 | H17 | 109.4° | 111.0° |
H19 | N31 | H20 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O08 | C07 | C09 | C06 | 177.8° | 179.7° |
O08 | C07 | C09 | C10 | 179.9° | 180.0° |
O08 | C07 | C06 | C05 | 178.8° | 179.7° |
O08 | C07 | C06 | H5 | 1.2° | 0.2° |
O08 | C07 | C09 | H6 | 0.1° | 0.3° |
C07 | C09 | C10 | H6 | 180.0° | 179.8° |
C09 | C07 | C06 | C05 | 1.0° | 0.0° |
C07 | C09 | C10 | C04 | 2.4° | 0.5° |
C09 | C07 | C06 | H5 | 179.0° | 180.0° |
C07 | C09 | C10 | H7 | 177.6° | 180.0° |
C09 | C07 | O08 | H21 | 180.0° | 90.0° |
C06 | C07 | C09 | C10 | 2.1° | 0.2° |
C07 | C06 | C05 | H5 | 180.0° | 179.9° |
C07 | C06 | C05 | C04 | 0.1° | 0.0° |
C07 | C06 | C05 | H4 | 179.9° | 179.9° |
C06 | C07 | C09 | H6 | 177.9° | 180.0° |
C06 | C07 | O08 | H21 | 2.3° | 89.8° |
C09 | C10 | C04 | H7 | 180.0° | 179.5° |
C09 | C10 | C04 | C05 | 1.5° | 0.6° |
C09 | C10 | C04 | C03 | 179.3° | 179.7° |
C06 | C05 | C04 | C10 | 0.3° | 0.3° |
C06 | C05 | C04 | H4 | 180.0° | 180.0° |
C06 | C05 | C04 | C03 | 178.1° | 180.0° |
C10 | C04 | C05 | C03 | 177.8° | 179.7° |
C10 | C04 | C03 | C02 | 113.4° | 90.3° |
C10 | C04 | C03 | H2 | 126.0° | 149.7° |
C10 | C04 | C03 | H3 | 7.2° | 29.7° |
C10 | C04 | C05 | H4 | 179.7° | 179.8° |
C04 | C10 | C09 | H6 | 177.6° | 179.7° |
C05 | C04 | C03 | C02 | 64.3° | 90.0° |
C05 | C04 | C03 | H2 | 56.3° | 30.0° |
C05 | C04 | C03 | H3 | 175.1° | 150.0° |
C04 | C05 | C06 | H5 | 179.9° | 179.9° |
C05 | C04 | C10 | H7 | 178.6° | 180.0° |
C04 | C03 | C02 | N01 | 64.5° | 64.9° |
C04 | C03 | C02 | H2 | 120.6° | 119.9° |
C04 | C03 | C02 | H3 | 120.7° | 120.0° |
C04 | C03 | C02 | C11 | 173.3° | 175.0° |
C04 | C03 | C02 | H1 | 56.5° | 55.0° |
C04 | C03 | H2 | H3 | 118.1° | 120.0° |
C03 | C04 | C05 | H4 | 1.9° | 0.0° |
C03 | C04 | C10 | H7 | 0.7° | 0.3° |
N01 | C02 | C03 | C11 | 122.2° | 120.0° |
N01 | C02 | C03 | H1 | 120.9° | 120.0° |
N01 | C02 | C11 | H1 | 119.8° | 120.0° |
N01 | C02 | C11 | O12 | 32.3° | 20.0° |
N01 | C02 | C11 | O13 | 150.9° | 160.0° |
N01 | C02 | C03 | H2 | 174.9° | 55.0° |
N01 | C02 | C03 | H3 | 56.2° | 175.0° |
C02 | N01 | H16 | H17 | 120.0° | 124.0° |
C03 | C02 | C11 | H1 | 116.6° | 120.0° |
C03 | C02 | C11 | O12 | 91.3° | 100.0° |
C03 | C02 | C11 | O13 | 85.5° | 80.0° |
C02 | C03 | H2 | H3 | 118.0° | 120.0° |
C03 | C02 | N01 | H16 | 180.0° | 60.0° |
C03 | C02 | N01 | H17 | 60.0° | 63.9° |
C02 | C11 | O12 | O13 | 176.6° | 180.0° |
C02 | C11 | O13 | P14 | 161.3° | 180.0° |
C11 | C02 | C03 | H2 | 52.7° | 65.0° |
C11 | C02 | C03 | H3 | 66.0° | 55.0° |
C11 | C02 | N01 | H16 | 60.0° | 59.9° |
C11 | C02 | N01 | H17 | 60.0° | 176.1° |
O12 | C11 | O13 | P14 | 15.8° | 0.0° |
O12 | C11 | C02 | H1 | 152.1° | 140.0° |
C11 | O13 | P14 | O16 | 75.5° | 55.0° |
C11 | O13 | P14 | O15 | 68.6° | 65.0° |
C11 | O13 | P14 | O17 | 175.8° | 175.0° |
O13 | C11 | C02 | H1 | 31.1° | 40.0° |
O13 | P14 | O16 | O15 | 134.5° | 120.0° |
O13 | P14 | O16 | O17 | 103.0° | 120.0° |
O13 | P14 | O15 | O17 | 103.1° | 120.0° |
O13 | P14 | O17 | C18 | 65.7° | 175.0° |
O13 | P14 | O15 | H22 | 133.7° | 60.0° |
O25 | C24 | C19 | C22 | 120.2° | 118.7° |
O25 | C24 | C19 | H13 | 122.5° | 122.7° |
O25 | C24 | C22 | H13 | 129.2° | 122.7° |
O25 | C24 | C22 | O23 | 42.8° | 20.4° |
O25 | C24 | C19 | C18 | 147.2° | 119.9° |
O25 | C24 | C19 | O20 | 96.4° | 120.7° |
O25 | C24 | C22 | C21 | 77.5° | 97.8° |
O25 | C24 | C19 | H10 | 23.4° | 1.2° |
O25 | C24 | C22 | H12 | 166.9° | 144.1° |
C19 | C24 | C22 | H13 | 116.3° | 118.7° |
C19 | C24 | C22 | O23 | 157.3° | 139.1° |
C24 | C19 | C18 | O20 | 114.3° | 117.9° |
C24 | C19 | C18 | H10 | 123.2° | 121.2° |
C24 | C19 | C18 | O17 | 61.3° | 175.7° |
C24 | C19 | O20 | H10 | 118.3° | 119.5° |
C19 | C24 | C22 | C21 | 37.0° | 20.9° |
C24 | C19 | O20 | C21 | 0.5° | 26.5° |
C24 | C19 | C18 | H8 | 178.8° | 55.7° |
C24 | C19 | C18 | H9 | 58.7° | 64.3° |
C19 | C24 | C22 | H12 | 78.6° | 97.3° |
C19 | C24 | O25 | H24 | 180.0° | 180.0° |
C24 | C22 | O23 | C21 | 114.3° | 112.7° |
C24 | C22 | O23 | H12 | 123.7° | 123.7° |
C22 | C24 | C19 | C18 | 92.5° | 121.5° |
C22 | C24 | C19 | O20 | 23.9° | 2.0° |
C24 | C22 | C21 | H12 | 115.8° | 118.1° |
C24 | C22 | C21 | O20 | 39.6° | 37.0° |
C24 | C22 | C21 | N26 | 161.2° | 155.5° |
C22 | C24 | C19 | H10 | 143.7° | 117.4° |
C24 | C22 | C21 | H11 | 78.5° | 81.5° |
C24 | C22 | O23 | H23 | 180.0° | 67.3° |
C22 | C24 | O25 | H24 | 69.0° | 65.3° |
O23 | C22 | C21 | H12 | 122.6° | 123.6° |
O23 | C22 | C21 | O20 | 161.2° | 155.2° |
O23 | C22 | C21 | N26 | 77.2° | 86.3° |
O23 | C22 | C21 | H11 | 43.1° | 36.7° |
O23 | C22 | C24 | H13 | 86.4° | 102.3° |
O16 | P14 | O15 | O17 | 123.2° | 120.0° |
O16 | P14 | O17 | C18 | 44.5° | 55.0° |
O16 | P14 | O15 | H22 | 0.0° | 180.0° |
O15 | P14 | O17 | C18 | 177.8° | 65.0° |
P14 | O17 | C18 | C19 | 154.7° | 180.0° |
P14 | O17 | C18 | H8 | 85.3° | 60.0° |
P14 | O17 | C18 | H9 | 34.7° | 60.0° |
O17 | P14 | O15 | H22 | 123.2° | 60.0° |
C19 | C18 | O17 | H8 | 120.0° | 120.1° |
C19 | C18 | O17 | H9 | 120.0° | 120.0° |
C18 | C19 | O20 | H10 | 121.9° | 121.0° |
C18 | C19 | O20 | C21 | 120.3° | 145.9° |
C19 | C18 | H8 | H9 | 120.1° | 120.0° |
C18 | C19 | C24 | H13 | 24.7° | 2.8° |
O17 | C18 | C19 | O20 | 53.0° | 66.4° |
O17 | C18 | H8 | H9 | 120.1° | 120.0° |
O17 | C18 | C19 | H10 | 175.6° | 54.6° |
C19 | O20 | C21 | C22 | 24.8° | 40.0° |
C19 | O20 | C21 | N26 | 144.9° | 158.5° |
O20 | C19 | C18 | H8 | 67.0° | 173.5° |
O20 | C19 | C18 | H9 | 173.0° | 53.6° |
C19 | O20 | C21 | H11 | 91.9° | 78.6° |
O20 | C19 | C24 | H13 | 141.1° | 116.7° |
C22 | C21 | O20 | N26 | 120.1° | 118.5° |
C22 | C21 | O20 | H11 | 116.7° | 118.7° |
C22 | C21 | N26 | H11 | 119.2° | 123.0° |
C22 | C21 | N26 | C27 | 63.8° | 90.5° |
C22 | C21 | N26 | C35 | 118.1° | 89.5° |
C21 | C22 | C24 | H13 | 153.3° | 139.6° |
C21 | C22 | O23 | H23 | 65.7° | 180.0° |
O20 | C21 | N26 | H11 | 123.4° | 122.9° |
O20 | C21 | N26 | C27 | 53.6° | 23.6° |
O20 | C21 | N26 | C35 | 124.6° | 156.4° |
C21 | O20 | C19 | H10 | 117.8° | 93.1° |
O20 | C21 | C22 | H12 | 76.2° | 81.1° |
C21 | N26 | C27 | C35 | 178.5° | 180.0° |
C21 | N26 | C27 | N28 | 179.7° | 180.0° |
C21 | N26 | C35 | N34 | 1.3° | 0.3° |
C21 | N26 | C35 | C29 | 179.6° | 179.7° |
N26 | C21 | C22 | H12 | 45.4° | 37.4° |
C21 | N26 | C27 | H14 | 0.3° | 0.3° |
N26 | C27 | N28 | H14 | 180.0° | 179.7° |
C27 | N26 | C35 | N34 | 179.8° | 179.7° |
C27 | N26 | C35 | C29 | 1.1° | 0.3° |
N26 | C27 | N28 | C29 | 0.9° | 0.3° |
C27 | N26 | C21 | H11 | 177.0° | 146.4° |
C35 | N26 | C27 | N28 | 1.3° | 0.0° |
N26 | C35 | N34 | C29 | 178.9° | 180.0° |
N26 | C35 | N34 | C33 | 178.0° | 180.0° |
N26 | C35 | C29 | N28 | 0.7° | 0.4° |
N26 | C35 | C29 | C30 | 178.4° | 180.0° |
C35 | N26 | C21 | H11 | 1.1° | 33.6° |
C35 | N26 | C27 | H14 | 178.8° | 179.7° |
C27 | N28 | C29 | C35 | 0.1° | 0.5° |
C27 | N28 | C29 | C30 | 179.0° | 179.9° |
N34 | C35 | C29 | N28 | 179.7° | 179.6° |
C35 | N34 | C33 | N32 | 0.4° | 0.1° |
N34 | C35 | C29 | C30 | 0.7° | 0.0° |
C35 | N34 | C33 | H15 | 179.5° | 180.0° |
C33 | N34 | C35 | C29 | 0.9° | 0.0° |
N34 | C33 | N32 | H15 | 180.0° | 179.9° |
N34 | C33 | N32 | C30 | 0.2° | 0.1° |
C35 | C29 | N28 | C30 | 178.8° | 179.4° |
C35 | C29 | C30 | N32 | 0.1° | 0.1° |
C35 | C29 | C30 | N31 | 179.7° | 180.0° |
N28 | C29 | C30 | N32 | 178.7° | 179.4° |
N28 | C29 | C30 | N31 | 0.9° | 0.7° |
C29 | N28 | C27 | H14 | 179.1° | 180.0° |
C33 | N32 | C30 | C29 | 0.5° | 0.0° |
C33 | N32 | C30 | N31 | 179.9° | 179.9° |
C29 | C30 | N32 | N31 | 179.6° | 179.9° |
C29 | C30 | N31 | H19 | 179.6° | 0.1° |
C29 | C30 | N31 | H20 | 60.4° | 180.0° |
C30 | N32 | C33 | H15 | 179.8° | 180.0° |
N32 | C30 | N31 | H19 | 0.0° | 180.0° |
N32 | C30 | N31 | H20 | 120.0° | 0.1° |
C30 | N31 | H19 | H20 | 120.0° | 179.9° |
H1 | C02 | C03 | H2 | 64.1° | 174.9° |
H1 | C02 | C03 | H3 | 177.1° | 65.0° |
H1 | C02 | N01 | H16 | 59.6° | 180.0° |
H1 | C02 | N01 | H17 | 179.6° | 56.0° |
H4 | C05 | C06 | H5 | 0.1° | 0.0° |
H6 | C09 | C10 | H7 | 2.4° | 0.3° |
H8 | C18 | C19 | H10 | 55.6° | 65.5° |
H9 | C18 | C19 | H10 | 64.4° | 174.6° |
H10 | C19 | C24 | H13 | 99.1° | 123.9° |
H11 | C21 | C22 | H12 | 165.7° | 160.3° |
H12 | C22 | C24 | H13 | 37.7° | 21.4° |
H12 | C22 | O23 | H23 | 56.3° | 56.4° |
H13 | C24 | O25 | H24 | 59.3° | 57.3° |